N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 837465
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCNc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H22N4OS/c1-2-24-15-6-4-3-5-13(15)7-10-21-18-17-14-8-9-20-11-16(14)25-19(17)23-12-22-18/h3-6,12,20H,2,7-11H2,1H3,(H,21,22,23)
• InChIKey: SVHZRTICBKSROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[2-(2-ethoxyphenyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.228424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28890756
• LogD (pH = 7.4): 1.7945299
• Log P: 3.3034058
• 摩尔折射率: 103.4434 cm^3
• 极化性: 38.98829 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.95
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 6